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

ONS

Summary

Name:	(2S)-(4-{3-[(4,5-dichloro-1-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl}phenyl)(pyridin-3-yl)acetic acid
Formula:	C26 H21 Cl2 N3 O4
Formal charge:	0
Formula weight:	510.369 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-(4-{3-[(4,5-dichloro-1-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl}phenyl)(pyridin-3-yl)acetic acid
OpenEye OEToolkits	2.0.7	(2~{S})-2-[4-[3-[[4,5-bis(chloranyl)-1-methyl-indol-2-yl]carbonylamino]oxetan-3-yl]phenyl]-2-pyridin-3-yl-ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(=O)C(c1cccnc1)c2ccc(cc2)C5(NC(c3cc4c(n3C)ccc(c4Cl)Cl)=O)COC5
InChI	InChI	1.03	InChI=1S/C26H21Cl2N3O4/c1-31-20-9-8-19(27)23(28)18(20)11-21(31)24(32)30-26(13-35-14-26)17-6-4-15(5-7-17)22(25(33)34)16-3-2-10-29-12-16/h2-12,22H,13-14H2,1H3,(H,30,32)(H,33,34)/t22-/m0/s1
InChIKey	InChI	1.03	LHTXTAIWLHZCIX-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1c(cc2c(Cl)c(Cl)ccc12)C(=O)NC3(COC3)c4ccc(cc4)[C@H](C(O)=O)c5cccnc5
SMILES	CACTVS	3.385	Cn1c(cc2c(Cl)c(Cl)ccc12)C(=O)NC3(COC3)c4ccc(cc4)[CH](C(O)=O)c5cccnc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c2ccc(c(c2cc1C(=O)NC3(COC3)c4ccc(cc4)[C@@H](c5cccnc5)C(=O)O)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cn1c2ccc(c(c2cc1C(=O)NC3(COC3)c4ccc(cc4)C(c5cccnc5)C(=O)O)Cl)Cl

222624

PDB entries from 2024-07-17

PDB statistics

PDBj update info

Contact PDBj

numon