Chemical Components in the PDB

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ZLA : Summary

Code

ZLA

One-letter code

X

Molecule name

1-{2-[3,5-dicyclopropyl-4-(4-{[(quinoxaline-2-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)phenyl]acetamido}cyclohexane-1-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{2-[3,5-dicyclopropyl-4-(4-{[(quinoxaline-2-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)phenyl]acetamido}cyclohexane-1-carboxylic acid
OpenEye OEToolkits 2.0.7 1-[2-[3,5-dicyclopropyl-4-[4-[(quinoxalin-2-ylcarbonylamino)methyl]-1,2,3-triazol-1-yl]phenyl]ethanoylamino]cyclohexane-1-carboxylic acid

Formula

C33 H35 N7 O4

Formal charge

0

Molecular weight

593.675 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1(CCCCC1)NC(=O)Cc1cc(c(c(c1)C1CC1)n1cc(nn1)CNC(=O)c1cnc2ccccc2n1)C1CC1
SMILES CACTVS 3.385 OC(=O)C1(CCCCC1)NC(=O)Cc2cc(C3CC3)c(n4cc(CNC(=O)c5cnc6ccccc6n5)nn4)c(c2)C7CC7
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)ncc(n2)C(=O)NCc3cn(nn3)c4c(cc(cc4C5CC5)CC(=O)NC6(CCCCC6)C(=O)O)C7CC7
Canonical SMILES CACTVS 3.385 OC(=O)C1(CCCCC1)NC(=O)Cc2cc(C3CC3)c(n4cc(CNC(=O)c5cnc6ccccc6n5)nn4)c(c2)C7CC7
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)ncc(n2)C(=O)NCc3cn(nn3)c4c(cc(cc4C5CC5)CC(=O)NC6(CCCCC6)C(=O)O)C7CC7

IUPAC InChI

InChI=1S/C33H35N7O4/c41-29(37-33(32(43)44)12-4-1-5-13-33)16-20-14-24(21-8-9-21)30(25(15-20)22-10-11-22)40-19-23(38-39-40)17-35-31(42)28-18-34-26-6-2-3-7-27(26)36-28/h2-3,6-7,14-15,18-19,21-22H,1,4-5,8-13,16-17H2,(H,35,42)(H,37,41)(H,43,44)

IUPAC InChI key

BZXDUAKTLARJRN-UHFFFAOYSA-N
ZLA

wwPDB Information

Atom count

79 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-04

Last modified at

2021-09-24

Status

Released

Obsoleted

Not Assigned