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Summary Geometry Related PDB entries

1K2

Summary

Name:	3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide
Formula:	C24 H20 Cl N3 O2
Formal charge:	0
Formula weight:	417.888 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC1CC1c1ccccc1)c1cc(cc(Cl)c1)COc1cc2cc[NH]c2nc1
InChI	InChI	1.03	InChI=1S/C24H20ClN3O2/c25-19-9-15(14-30-20-11-17-6-7-26-23(17)27-13-20)8-18(10-19)24(29)28-22-12-21(22)16-4-2-1-3-5-16/h1-11,13,21-22H,12,14H2,(H,26,27)(H,28,29)/t21-,22+/m0/s1
InChIKey	InChI	1.03	GICBMJSVILMECB-FCHUYYIVSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cc(COc2cnc3[nH]ccc3c2)cc(c1)C(=O)N[C@@H]4C[C@H]4c5ccccc5
SMILES	CACTVS	3.385	Clc1cc(COc2cnc3[nH]ccc3c2)cc(c1)C(=O)N[CH]4C[CH]4c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)[C@@H]2C[C@H]2NC(=O)c3cc(cc(c3)Cl)COc4cc5cc[nH]c5nc4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2CC2NC(=O)c3cc(cc(c3)Cl)COc4cc5cc[nH]c5nc4

224931

數據於2024-09-11公開中

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