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Summary Geometry Related PDB entries

GHF

Summary

Name:	N-[3-(1-cyclopropylpyrazol-4-yl)-2-fluoranyl-5-[(1S)-1-oxidanylethyl]phenyl]-3-ethanoyl-7-methoxy-indolizine-1-carboxamide
Formula:	C26 H25 F N4 O4
Formal charge:	0
Formula weight:	476.5 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[3-(1-cyclopropylpyrazol-4-yl)-2-fluoranyl-5-[(1~{S})-1-oxidanylethyl]phenyl]-3-ethanoyl-7-methoxy-indolizine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C26H25FN4O4/c1-14(32)16-8-20(17-12-28-31(13-17)18-4-5-18)25(27)22(9-16)29-26(34)21-11-23(15(2)33)30-7-6-19(35-3)10-24(21)30/h6-14,18,32H,4-5H2,1-3H3,(H,29,34)/t14-/m0/s1
InChIKey	InChI	1.03	KKCORLIQMAQULG-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccn2c(cc(C(=O)Nc3cc(cc(c3F)c4cnn(c4)C5CC5)[C@H](C)O)c2c1)C(C)=O
SMILES	CACTVS	3.385	COc1ccn2c(cc(C(=O)Nc3cc(cc(c3F)c4cnn(c4)C5CC5)[CH](C)O)c2c1)C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1cc(c(c(c1)NC(=O)c2cc(n3c2cc(cc3)OC)C(=O)C)F)c4cnn(c4)C5CC5)O
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cc(c(c(c1)NC(=O)c2cc(n3c2cc(cc3)OC)C(=O)C)F)c4cnn(c4)C5CC5)O

222415

数据于2024-07-10公开中

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