Chemical Components in the PDB

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ZLY : Summary

Code

ZLY

One-letter code

X

Molecule name

(4-{(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-[(naphthalen-1-yl)methyl]-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl}phenyl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (4-{(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-[(naphthalen-1-yl)methyl]-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl}phenyl)acetic acid
OpenEye OEToolkits 2.0.7 2-[4-[(10~{R},11~{E},14~{S},18~{S})-18-(2-azanyl-2-oxidanylidene-ethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-tris(oxidanylidene)-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl]ethanoic acid

Formula

C38 H44 N4 O6

Formal charge

0

Molecular weight

652.779 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)Cc1ccc(cc1)C1CC(=O)NC2(CCCCC2)C(=O)NC(CC(N)=O)C(=O)NCC(Cc2cccc3ccccc32)CC=C1
SMILES CACTVS 3.385 NC(=O)C[CH]1NC(=O)C2(CCCCC2)NC(=O)C[CH](C=CC[CH](CNC1=O)Cc3cccc4ccccc34)c5ccc(CC(O)=O)cc5
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cccc2CC3CC=CC(CC(=O)NC4(CCCCC4)C(=O)NC(C(=O)NC3)CC(=O)N)c5ccc(cc5)CC(=O)O
Canonical SMILES CACTVS 3.385 NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@H](/C=C/C[C@H](CNC1=O)Cc3cccc4ccccc34)c5ccc(CC(O)=O)cc5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cccc2C[C@@H]3C/C=C/[C@@H](CC(=O)NC4(CCCCC4)C(=O)N[C@H](C(=O)NC3)CC(=O)N)c5ccc(cc5)CC(=O)O

IUPAC InChI

InChI=1S/C38H44N4O6/c39-33(43)23-32-36(47)40-24-26(20-30-12-7-10-28-9-2-3-13-31(28)30)8-6-11-29(27-16-14-25(15-17-27)21-35(45)46)22-34(44)42-38(37(48)41-32)18-4-1-5-19-38/h2-3,6-7,9-17,26,29,32H,1,4-5,8,18-24H2,(H2,39,43)(H,40,47)(H,41,48)(H,42,44)(H,45,46)/b11-6+/t26-,29-,32-/m0/s1

IUPAC InChI key

ZYRZDVCTSBJOQD-GZNVFMSSSA-N
ZLY

wwPDB Information

Atom count

92 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-06

Last modified at

2021-09-17

Status

Released

Obsoleted

Not Assigned