English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

5JM

Summary

Name:	4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid
Formula:	C26 H21 Cl N6 O4
Formal charge:	0
Formula weight:	516.936 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid
OpenEye OEToolkits	1.9.2	4-[[(2S)-2-[[(E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-propanoyl]amino]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(c1ccc(C(O)=O)cc1)C(C(NC([C@H]=[C@H]c2cc(Cl)ccc2n3nnnc3)=O)Cc4ccccc4)=O
InChI	InChI	1.03	InChI=1S/C26H21ClN6O4/c27-20-9-12-23(33-16-28-31-32-33)19(15-20)8-13-24(34)30-22(14-17-4-2-1-3-5-17)25(35)29-21-10-6-18(7-11-21)26(36)37/h1-13,15-16,22H,14H2,(H,29,35)(H,30,34)(H,36,37)/b13-8+/t22-/m0/s1
InChIKey	InChI	1.03	FMPAHDTULKAUPN-SYZXBLONSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)cc1
SMILES	CACTVS	3.385	OC(=O)c1ccc(NC(=O)[CH](Cc2ccccc2)NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C[C@@H](C(=O)Nc2ccc(cc2)C(=O)O)NC(=O)/C=C/c3cc(ccc3n4cnnn4)Cl
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)C(=O)O)NC(=O)C=Cc3cc(ccc3n4cnnn4)Cl

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon