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

CHI

Summary

Name:	5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID [1-(4-FLUOROBENZYL)-2-(4-HYDROXYPIPERIDIN-1YL)-2-OXOETHYL]AMIDE
Formula:	C23 H23 Cl F N3 O3
Formal charge:	0
Formula weight:	443.898 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-chloro-N-[(1S)-1-(4-fluorobenzyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxamide
OpenEye OEToolkits	1.5.0	5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxo-propan-2-yl]-1H-indole-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N1CCC(O)CC1)C(NC(=O)c3cc2cc(Cl)ccc2n3)Cc4ccc(F)cc4
SMILES_CANONICAL	CACTVS	3.341	O[C@H]1CCN(CC1)C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c3[nH]c4ccc(Cl)cc4c3
SMILES	CACTVS	3.341	O[CH]1CCN(CC1)C(=O)[CH](Cc2ccc(F)cc2)NC(=O)c3[nH]c4ccc(Cl)cc4c3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1C[C@@H](C(=O)N2CCC(CC2)O)NC(=O)c3cc4cc(ccc4[nH]3)Cl)F
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CC(C(=O)N2CCC(CC2)O)NC(=O)c3cc4cc(ccc4[nH]3)Cl)F
InChI	InChI	1.03	InChI=1S/C23H23ClFN3O3/c24-16-3-6-19-15(12-16)13-20(26-19)22(30)27-21(11-14-1-4-17(25)5-2-14)23(31)28-9-7-18(29)8-10-28/h1-6,12-13,18,21,26,29H,7-11H2,(H,27,30)/t21-/m0/s1
InChIKey	InChI	1.03	YDCGVASFVACWKF-NRFANRHFSA-N

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon