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

1JI

Summary

Name:	4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide
Formula:	C25 H23 Cl N4 O2
Formal charge:	0
Formula weight:	446.929 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide
OpenEye OEToolkits	2.0.7	4-chloranyl-~{N}-[(3~{S},4~{R})-4-phenylpyrrolidin-3-yl]-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC1CNCC1c1ccccc1)c1ccc(Cl)c(COc2cc3cc[NH]c3nc2)c1
InChI	InChI	1.03	InChI=1S/C25H23ClN4O2/c26-22-7-6-18(10-19(22)15-32-20-11-17-8-9-28-24(17)29-12-20)25(31)30-23-14-27-13-21(23)16-4-2-1-3-5-16/h1-12,21,23,27H,13-15H2,(H,28,29)(H,30,31)/t21-,23+/m0/s1
InChIKey	InChI	1.03	XQBVNNMIIVBLPN-JTHBVZDNSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(cc1COc2cnc3[nH]ccc3c2)C(=O)N[C@@H]4CNC[C@H]4c5ccccc5
SMILES	CACTVS	3.385	Clc1ccc(cc1COc2cnc3[nH]ccc3c2)C(=O)N[CH]4CNC[CH]4c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)[C@@H]2CNC[C@H]2NC(=O)c3ccc(c(c3)COc4cc5cc[nH]c5nc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2CNCC2NC(=O)c3ccc(c(c3)COc4cc5cc[nH]c5nc4)Cl

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon