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

VRW

Summary

Name:	(2~{S})-2-azanyl-3-[4-[(5-azanyl-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-bis(chloranyl)phenyl]propanoic acid
Synonyms:	JPH203 KYT-0353
Formula:	C23 H19 Cl2 N3 O4
Formal charge:	0
Formula weight:	472.321 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{S})-2-azanyl-3-[4-[(5-azanyl-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-bis(chloranyl)phenyl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H19Cl2N3O4/c24-16-6-12(8-18(27)23(29)30)7-17(25)21(16)31-11-14-9-15(26)10-19-20(14)32-22(28-19)13-4-2-1-3-5-13/h1-7,9-10,18H,8,11,26-27H2,(H,29,30)/t18-/m0/s1
InChIKey	InChI	1.06	XNRZJPQTMQZBCE-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H](Cc1cc(Cl)c(OCc2cc(N)cc3nc(oc23)c4ccccc4)c(Cl)c1)C(O)=O
SMILES	CACTVS	3.385	N[CH](Cc1cc(Cl)c(OCc2cc(N)cc3nc(oc23)c4ccccc4)c(Cl)c1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2nc3cc(cc(c3o2)COc4c(cc(cc4Cl)C[C@@H](C(=O)O)N)Cl)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2nc3cc(cc(c3o2)COc4c(cc(cc4Cl)CC(C(=O)O)N)Cl)N

225399

PDB entries from 2024-09-25

PDB statistics

PDBj update info

Contact PDBj

numon