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

WGF

Summary

Name:	3-[(1-cyclopropyl-4,6-difluoro-1H-benzimidazol-5-yl)ethynyl]-1-[(3R,5R)-5-(methoxymethyl)-1-propanoylpyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide
Synonyms:	KIN-3248
Formula:	C26 H29 F2 N7 O3
Formal charge:	0
Formula weight:	525.55 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[(1-cyclopropyl-4,6-difluoro-1H-benzimidazol-5-yl)ethynyl]-1-[(3R,5R)-5-(methoxymethyl)-1-propanoylpyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide
OpenEye OEToolkits	2.0.7	3-[2-[1-cyclopropyl-4,6-bis(fluoranyl)benzimidazol-5-yl]ethynyl]-1-[(3~{S},5~{R})-5-(methoxymethyl)-1-propanoyl-pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCC(=O)N1CC(CC1COC)n1nc(C#Cc2c(F)cc3n(cnc3c2F)C2CC2)c(c1NC)C(N)=O
InChI	InChI	1.06	InChI=1S/C26H29F2N7O3/c1-4-21(36)33-11-15(9-16(33)12-38-3)35-26(30-2)22(25(29)37)19(32-35)8-7-17-18(27)10-20-24(23(17)28)31-13-34(20)14-5-6-14/h10,13-16,30H,4-6,9,11-12H2,1-3H3,(H2,29,37)/t15-,16+/m0/s1
InChIKey	InChI	1.06	RRMTYWXBLAOFBY-JKSUJKDBSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1C[C@H](C[C@@H]1COC)n2nc(C#Cc3c(F)cc4n(cnc4c3F)C5CC5)c(C(N)=O)c2NC
SMILES	CACTVS	3.385	CCC(=O)N1C[CH](C[CH]1COC)n2nc(C#Cc3c(F)cc4n(cnc4c3F)C5CC5)c(C(N)=O)c2NC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1C[C@H](C[C@@H]1COC)n2c(c(c(n2)C#Cc3c(cc4c(c3F)ncn4C5CC5)F)C(=O)N)NC
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CC(CC1COC)n2c(c(c(n2)C#Cc3c(cc4c(c3F)ncn4C5CC5)F)C(=O)N)NC

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon