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

34J

Summary

Name:	(2S)-3-(4-amino-3-nitrophenyl)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinyl}propanoic acid
Formula:	C18 H15 Cl2 N5 O4 S
Formal charge:	0
Formula weight:	468.314 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-3-(4-amino-3-nitrophenyl)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinyl}propanoic acid
OpenEye OEToolkits	1.9.2	(2S)-3-(4-azanyl-3-nitro-phenyl)-2-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinyl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=N(=O)c1c(N)ccc(c1)CC(NNc2nc(cs2)c3ccc(Cl)c(Cl)c3)C(=O)O
InChI	InChI	1.03	InChI=1S/C18H15Cl2N5O4S/c19-11-3-2-10(7-12(11)20)15-8-30-18(22-15)24-23-14(17(26)27)5-9-1-4-13(21)16(6-9)25(28)29/h1-4,6-8,14,23H,5,21H2,(H,22,24)(H,26,27)/t14-/m0/s1
InChIKey	InChI	1.03	XPSGVIWZSZWGCS-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccc(C[C@H](NNc2scc(n2)c3ccc(Cl)c(Cl)c3)C(O)=O)cc1[N](=O)=O
SMILES	CACTVS	3.385	Nc1ccc(C[CH](NNc2scc(n2)c3ccc(Cl)c(Cl)c3)C(O)=O)cc1[N](=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(c(cc1C[C@@H](C(=O)O)NNc2nc(cs2)c3ccc(c(c3)Cl)Cl)N(=O)=O)N
SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(cc1CC(C(=O)O)NNc2nc(cs2)c3ccc(c(c3)Cl)Cl)N(=O)=O)N

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon