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

L8X

Summary

Name:	methyl (1S,3R)-2-(chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
Formula:	C23 H21 Cl N2 O5
Formal charge:	0
Formula weight:	440.876 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl (1S,3R)-2-(chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
OpenEye OEToolkits	2.0.7	methyl (1~{S},3~{R})-2-(2-chloranylethanoyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)c1ccc(cc1)C1c2[NH]c3ccccc3c2CC(C(=O)OC)N1C(=O)CCl
InChI	InChI	1.03	InChI=1S/C23H21ClN2O5/c1-30-22(28)14-9-7-13(8-10-14)21-20-16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24/h3-10,18,21,25H,11-12H2,1-2H3/t18-,21+/m1/s1
InChIKey	InChI	1.03	TXJZRSRTYPUYRW-NQIIRXRSSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](N1C(=O)CCl)c4ccc(cc4)C(=O)OC
SMILES	CACTVS	3.385	COC(=O)[CH]1Cc2c([nH]c3ccccc23)[CH](N1C(=O)CCl)c4ccc(cc4)C(=O)OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)c1ccc(cc1)[C@H]2c3c(c4ccccc4[nH]3)C[C@@H](N2C(=O)CCl)C(=O)OC
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)c1ccc(cc1)C2c3c(c4ccccc4[nH]3)CC(N2C(=O)CCl)C(=O)OC

224931

PDB entries from 2024-09-11

PDB statistics

PDBj update info

Contact PDBj

numon