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Summary Geometry Related PDB entries

8V1

Summary

Name:	(2S)-N-[4-[1-METHYL-3-(1-METHYLPYRAZOL-4-YL)INDOL-5-YL]OXYPHENYL]PYRROLIDINE-2-CARBOXAMIDE
Formula:	C24 H25 N5 O2
Formal charge:	0
Formula weight:	415.488 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-{[1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indol-5-yl]oxy}phenyl)-L-prolinamide
OpenEye OEToolkits	1.7.6	(2S)-N-[4-[1-methyl-3-(1-methylpyrazol-4-yl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc4ccc(Oc2ccc3n(cc(c1cn(nc1)C)c3c2)C)cc4)C5NCCC5
InChI	InChI	1.03	InChI=1S/C24H25N5O2/c1-28-15-21(16-13-26-29(2)14-16)20-12-19(9-10-23(20)28)31-18-7-5-17(6-8-18)27-24(30)22-4-3-11-25-22/h5-10,12-15,22,25H,3-4,11H2,1-2H3,(H,27,30)/t22-/m0/s1
InChIKey	InChI	1.03	JTIOFEOXCFFWJI-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)c2cn(C)c3ccc(Oc4ccc(NC(=O)[C@@H]5CCCN5)cc4)cc23
SMILES	CACTVS	3.385	Cn1cc(cn1)c2cn(C)c3ccc(Oc4ccc(NC(=O)[CH]5CCCN5)cc4)cc23
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cn1cc(c2c1ccc(c2)Oc3ccc(cc3)NC(=O)[C@@H]4CCCN4)c5cnn(c5)C
SMILES	OpenEye OEToolkits	1.7.6	Cn1cc(c2c1ccc(c2)Oc3ccc(cc3)NC(=O)C4CCCN4)c5cnn(c5)C

222415

數據於2024-07-10公開中

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