Chemical Components in the PDB

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08A : Summary

Code

08A

One-letter code

X

Molecule name

(3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid
OpenEye OEToolkits 2.0.7 (3~{S})-3-(1-ethyl-4-methyl-benzotriazol-5-yl)-3-[5-methyl-2-(phenylcarbonyl)-3,4-dihydro-1~{H}-isoquinolin-7-yl]propanoic acid

Formula

C29 H30 N4 O3

Formal charge

0

Molecular weight

482.574 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n5c4c(C)c(C(CC(O)=O)c2cc1CN(CCc1c(c2)C)C(=O)c3ccccc3)ccc4n(CC)n5
SMILES CACTVS 3.385 CCn1nnc2c(C)c(ccc12)[CH](CC(O)=O)c3cc(C)c4CCN(Cc4c3)C(=O)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 CCn1c2ccc(c(c2nn1)C)C(CC(=O)O)c3cc(c4c(c3)CN(CC4)C(=O)c5ccccc5)C
Canonical SMILES CACTVS 3.385 CCn1nnc2c(C)c(ccc12)[C@@H](CC(O)=O)c3cc(C)c4CCN(Cc4c3)C(=O)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.7 CCn1c2ccc(c(c2nn1)C)[C@@H](CC(=O)O)c3cc(c4c(c3)CN(CC4)C(=O)c5ccccc5)C

IUPAC InChI

InChI=1S/C29H30N4O3/c1-4-33-26-11-10-24(19(3)28(26)30-31-33)25(16-27(34)35)21-14-18(2)23-12-13-32(17-22(23)15-21)29(36)20-8-6-5-7-9-20/h5-11,14-15,25H,4,12-13,16-17H2,1-3H3,(H,34,35)/t25-/m0/s1

IUPAC InChI key

QQOWDADZZIZEDA-VWLOTQADSA-N
08A

wwPDB Information

Atom count

66 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-12

Last modified at

2020-01-10

Status

Released

Obsoleted

Not Assigned