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Summary Geometry Related PDB entries

KYV

Summary

Name:	2-({4-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]phenyl}methyl)-3-hydroxy-1-benzofuran-7-carboxamide
Formula:	C28 H25 N5 O4
Formal charge:	0
Formula weight:	495.529 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-({4-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]phenyl}methyl)-3-hydroxy-1-benzofuran-7-carboxamide
OpenEye OEToolkits	2.0.7	2-[[4-[4-(1~{H}-benzimidazol-2-yl)piperazin-1-yl]carbonylphenyl]methyl]-3-oxidanyl-1-benzofuran-7-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N3(CCN(c1nc2c(n1)cccc2)CC3)C(c6ccc(Cc5c(O)c4cccc(C(=O)N)c4o5)cc6)=O
InChI	InChI	1.03	InChI=1S/C28H25N5O4/c29-26(35)20-5-3-4-19-24(34)23(37-25(19)20)16-17-8-10-18(11-9-17)27(36)32-12-14-33(15-13-32)28-30-21-6-1-2-7-22(21)31-28/h1-11,34H,12-16H2,(H2,29,35)(H,30,31)
InChIKey	InChI	1.03	FHGOQDSWXMEGJF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1cccc2c(O)c(Cc3ccc(cc3)C(=O)N4CCN(CC4)c5[nH]c6ccccc6n5)oc12
SMILES	CACTVS	3.385	NC(=O)c1cccc2c(O)c(Cc3ccc(cc3)C(=O)N4CCN(CC4)c5[nH]c6ccccc6n5)oc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)[nH]c(n2)N3CCN(CC3)C(=O)c4ccc(cc4)Cc5c(c6cccc(c6o5)C(=O)N)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)[nH]c(n2)N3CCN(CC3)C(=O)c4ccc(cc4)Cc5c(c6cccc(c6o5)C(=O)N)O

218500

数据于2024-04-17公开中

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