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DAS (Stereoisomer)

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ASP : Summary

Code

ASP

One-letter code

Molecule name

ASPARTIC ACID

Systematic names

Program	Version	Name
ACDLabs	12.01	L-aspartic acid
OpenEye OEToolkits	1.7.0	(2S)-2-azanylbutanedioic acid

Formula

C4 H7 N O4

Formal charge

Molecular weight

133.103 Da

SMILES

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CC(N)C(=O)O
SMILES	CACTVS	3.370	N[CH](CC(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.7.0	C(C(C(=O)O)N)C(=O)O
Canonical SMILES	CACTVS	3.370	N[C@@H](CC(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	C([C@@H](C(=O)O)N)C(=O)O

IUPAC InChI

InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1

IUPAC InChI key

CKLJMWTZIZZHCS-REOHCLBHSA-N

wwPDB Information
Atom count	16 (9 without Hydrogen)
Polymer type	Amino Acid
Type description	L-PEPTIDE LINKING
Type code	ATOMP
Is modified	No
Standard parent	Not Assigned
Defined at	1999-07-08
Last modified at	2011-06-04
Status	Released
Obsoleted	Not Assigned

ASP : Atoms of Molecule

Total Number of Atoms: 16

Record	Atom Name	Symbol	PDB Name	Stereochemistry	Is Aromatic	Is Leaving Atom	X-Coordinate	Y-Coordinate	Z-Coordinate
1	N	N	N	N	N	N	-0.317	1.688	0.066
2	CA	C	CA	S	N	N	-0.47	0.286	-0.344
3	C	C	C	N	N	N	-1.868	-0.18	-0.029
4	O	O	O	N	N	N	-2.534	0.415	0.786
5	CB	C	CB	N	N	N	0.539	-0.58	0.413
6	CG	C	CG	N	N	N	1.938	-0.195	0.0040
7	OD1	O	OD1	N	N	N	2.109	0.681	-0.81
8	OD2	O	OD2	N	N	N	2.992	-0.826	0.543
9	OXT	O	OXT	N	N	Y	-2.374	-1.256	-0.652
10	H	H	H	N	N	N	-0.928	2.289	-0.467
11	H2	H	HN2	N	N	Y	-0.478	1.795	1.056
12	HA	H	HA	N	N	N	-0.292	0.199	-1.416
13	HB2	H	HB1	N	N	N	0.419	-0.425	1.485
14	HB3	H	HB2	N	N	N	0.367	-1.63	0.176
15	HD2	H	HD2	N	N	N	3.869	-0.545	0.25
16	HXT	H	HXT	N	N	Y	-3.275	-1.517	-0.416

ASP : Chemical Bonds

Total Number of Bonds: 15

Record	First Atom	Second Atom	First Element	Second Element	Bond Order Type	Bond Length	Bond Stereochemistry	Is Aromatic
1	N	CA	N	C	sing	1.47	N	N
2	N	H	N	H	sing	1.01	N	N
3	N	H2	N	H	sing	1.01	N	N
4	CA	C	C	C	sing	1.51	N	N
5	CA	CB	C	C	sing	1.53	N	N
6	CA	HA	C	H	sing	1.09	N	N
7	C	O	C	O	doub	1.21	N	N
8	C	OXT	C	O	sing	1.34	N	N
9	CB	CG	C	C	sing	1.51	N	N
10	CB	HB2	C	H	sing	1.09	N	N
11	CB	HB3	C	H	sing	1.09	N	N
12	CG	OD1	C	O	doub	1.21	N	N
13	CG	OD2	C	O	sing	1.34	N	N
14	OD2	HD2	O	H	sing	0.97	N	N
15	OXT	HXT	O	H	sing	0.97	N	N

ASP : Used in PDB Entries

Total Number of PDB Entries: 155

Ligand Code	PDB Entry ID	Type	Total	Distinct
ASP	1apz	Bound ligand	2	1
ASP	1fiy	Bound ligand	1	1
ASP	1gc4	Bound ligand	4	1
ASP	1gck	Bound ligand	2	1
ASP	1ho3	Bound ligand	2	1
ASP	1j1z	Bound ligand	4	1
ASP	1jqn	Bound ligand	1	1
ASP	1k97	Bound ligand	1	1
ASP	1kh3	Bound ligand	4	1
ASP	1kkk	Bound ligand	1	1
ASP	1nns	Bound ligand	2	1
ASP	1onx	Bound ligand	2	1
ASP	1qb4	Bound ligand	1	1
ASP	1rzg	Bound ligand	1	1
ASP	1vlt	Bound ligand	2	1
ASP	1wat	Bound ligand	1	1
ASP	1y79	Bound ligand	1	1
ASP	1zq1	Bound ligand	2	1
ASP	2bb4	Bound ligand	1	1
ASP	2cnu	Bound ligand	3	1
ASP	2cnv	Bound ligand	2	1
ASP	2f5x	Bound ligand	3	1
ASP	2gvn	Bound ligand	8	1
ASP	2him	Bound ligand	4	1
ASP	2hmf	Bound ligand	4	1
ASP	2hse	Bound ligand	3	1
ASP	2j0w	Bound ligand	1	1
ASP	2j0x	Bound ligand	1	1
ASP	2jk0	Bound ligand	8	1
ASP	2lig	Bound ligand	1	1
ASP	2nwl	Bound ligand	3	1
ASP	2nwx	Bound ligand	3	1
ASP	2nz2	Bound ligand	1	1
ASP	2p2n	Bound ligand	4	1
ASP	2pcu	Bound ligand	1	1
ASP	2v25	Bound ligand	2	1
ASP	2wlt	Bound ligand	1	1
ASP	2wt4	Bound ligand	1	1
ASP	2zal	Bound ligand	5	1
ASP	3c1m	Bound ligand	4	1
ASP	3c20	Bound ligand	2	1
ASP	3eca	Bound ligand	4	1
ASP	3h0r	Bound ligand	2	1
ASP	3kbc	Bound ligand	3	1
ASP	3nel	Bound ligand	1	1
ASP	3oek	Bound ligand	1	1
ASP	3p8v	Bound ligand	2	1
ASP	3r6v	Bound ligand	2	1
ASP	3reu	Bound ligand	1	1
ASP	3tvi	Bound ligand	7	1
ASP	3v8f	Bound ligand	3	1
ASP	3v8g	Bound ligand	6	1
ASP	3wvn	Bound ligand	2	1
ASP	3zgb	Bound ligand	2	1
ASP	3zge	Bound ligand	2	1
ASP	4fe2	Bound ligand	1	1
ASP	4io3	Bound ligand	2	1
ASP	4izm	Bound ligand	3	1
ASP	4kxa	Bound ligand	1	1
ASP	4mcs	Bound ligand	1	1
ASP	4nje	Bound ligand	1	1
ASP	4o2d	Bound ligand	2	1
ASP	4o3a	Bound ligand	3	1
ASP	4o3c	Bound ligand	1	1
ASP	4o48	Bound ligand	2	1
ASP	4o7t	Bound ligand	1	1
ASP	4pu6	Bound ligand	1	1
ASP	4pvr	Bound ligand	2	1
ASP	4pvs	Bound ligand	2	1
ASP	4r8l	Bound ligand	4	1
ASP	4rxm	Bound ligand	1	1
ASP	4uc9	Bound ligand	4	1
ASP	4ufa	Bound ligand	2	1
ASP	4wj4	Bound ligand	1	1
ASP	4x2s	Bound ligand	3	1
ASP	4xmw	Bound ligand	1	1
ASP	4ytb	Bound ligand	1	1
ASP	4z9h	Bound ligand	1	1
ASP	4z9i	Bound ligand	1	1
ASP	5ama	Bound ligand	4	1
ASP	5b5u	Bound ligand	1	1
ASP	5cfy	Bound ligand	6	1
ASP	5e9s	Bound ligand	3	1
ASP	5f52	Bound ligand	4	1
ASP	5fdn	Bound ligand	2	1
ASP	5hrc	Bound ligand	2	1
ASP	5i3z	Bound ligand	4	1
ASP	5i48	Bound ligand	4	1
ASP	5i4b	Bound ligand	3	1
ASP	5jwg	Bound ligand	2	1
ASP	5jxf	Bound ligand	2	1
ASP	5k3o	Bound ligand	4	1
ASP	5k4g	Bound ligand	4	1
ASP	5kxj	Bound ligand	1	1
ASP	5llm	Bound ligand	1	1
ASP	5llu	Bound ligand	1	1
ASP	5lm4	Bound ligand	1	1
ASP	5mq5	Bound ligand	4	1
ASP	5nct	Bound ligand	1	1
ASP	5oxm	Bound ligand	1	1
ASP	5w25	Bound ligand	2	1
ASP	5wxy	Bound ligand	1	1
ASP	5zie	Bound ligand	2	1
ASP	6a4r	Bound ligand	2	1
ASP	6b5z	Bound ligand	6	1
ASP	6b61	Bound ligand	10	1
ASP	6b64	Bound ligand	8	1
ASP	6bat	Bound ligand	3	1
ASP	6bv1	Bound ligand	1	1
ASP	6ctf	Bound ligand	3	1
ASP	6h1u	Bound ligand	1	1
ASP	6jks	Bound ligand	6	1
ASP	6jl4	Bound ligand	5	1
ASP	6jl5	Bound ligand	6	1
ASP	6jl6	Bound ligand	1	1
ASP	6pa2	Bound ligand	4	1
ASP	6pa4	Bound ligand	4	1
ASP	6paa	Bound ligand	4	1
ASP	6pab	Bound ligand	5	1
ASP	6pac	Bound ligand	4	1
ASP	6pae	Bound ligand	4	1
ASP	6pq8	Bound ligand	1	1
ASP	6pq9	Bound ligand	1	1
ASP	6qf3	Bound ligand	2	1
ASP	6r1c	Bound ligand	1	1
ASP	6rue	Bound ligand	4	1
ASP	6tnh	Bound ligand	1	1
ASP	6uog	Bound ligand	8	1
ASP	6uoh	Bound ligand	2	1
ASP	6uwf	Bound ligand	1	1
ASP	6uwl	Bound ligand	1	1
ASP	6v24	Bound ligand	2	1
ASP	6v25	Bound ligand	2	1
ASP	6v26	Bound ligand	4	1
ASP	6v29	Bound ligand	4	1
ASP	6v5f	Bound ligand	2	1
ASP	6v75	Bound ligand	2	1
ASP	6v8g	Bound ligand	3	1
ASP	6wyj	Bound ligand	1	1
ASP	6wyk	Bound ligand	1	1
ASP	6wyl	Bound ligand	3	1
ASP	6wyw	Bound ligand	4	1
ASP	6wyx	Bound ligand	4	1
ASP	6wz4	Bound ligand	4	1
ASP	6wzb	Bound ligand	3	1
ASP	6x01	Bound ligand	3	1
ASP	6x15	Bound ligand	3	1
ASP	6x2z	Bound ligand	1	1
ASP	6x3e	Bound ligand	1	1
ASP	6xwo	Bound ligand	1	1
ASP	6xwp	Bound ligand	2	1
ASP	6xwq	Bound ligand	3	1
ASP	6zxg	Bound ligand	1	1
ASP	6zxh	Bound ligand	1	1
ASP	7bu3	Bound ligand	1	1

Protein Data Bank
in Europe

Bringing Structure to Biology

Chemical Components in the PDB

ASP : Summary

Code

One-letter code

Molecule name

Systematic names

Formula

Formal charge

Molecular weight

SMILES

IUPAC InChI

IUPAC InChI key

wwPDB Information

Atom count

Polymer type

Type description

Type code

Is modified

Standard parent

Defined at

Last modified at

Status

Obsoleted

ASP : Atoms of Molecule

ASP : Chemical Bonds

ASP : Used in PDB Entries

EMBL-EBI

Services

Research

Training

Industry

About us

Protein Data Bank in Europe

Bringing Structure to Biology

Chemical Components in the PDB

ASP : Summary

Code

One-letter code

Molecule name

Systematic names

Formula

Formal charge

Molecular weight

SMILES

IUPAC InChI

IUPAC InChI key

wwPDB Information

Atom count

Polymer type

Type description

Type code

Is modified

Standard parent

Defined at

Last modified at

Status

Obsoleted

ASP : Atoms of Molecule

ASP : Chemical Bonds

ASP : Used in PDB Entries

EMBL-EBI

Services

Research

Training

Industry

About us

Protein Data Bank
in Europe