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Summary Geometry Related PDB entries

766

Summary

Name:	5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[3,2-c]pyridin-2-ylbutyl)benzamide
Synonyms:	4'-fluoro-4,5-dihydroxy-N-[4-(thieno[3,2-c]pyridin-2-yl)butyl][1,1'-biphenyl]-3-carboxamide
Formula:	C24 H21 F N2 O3 S
Formal charge:	0
Formula weight:	436.499 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4'-fluoro-4,5-dihydroxy-N-[4-(thieno[3,2-c]pyridin-2-yl)butyl][1,1'-biphenyl]-3-carboxamide
OpenEye OEToolkits	2.0.5	5-(4-fluorophenyl)-2,3-bis(oxidanyl)-~{N}-(4-thieno[3,2-c]pyridin-2-ylbutyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(CCCCc1sc2c(c1)cncc2)C(c3c(c(cc(c3)c4ccc(cc4)F)O)O)=O
InChI	InChI	1.03	InChI=1S/C24H21FN2O3S/c25-18-6-4-15(5-7-18)16-12-20(23(29)21(28)13-16)24(30)27-9-2-1-3-19-11-17-14-26-10-8-22(17)31-19/h4-8,10-14,28-29H,1-3,9H2,(H,27,30)
InChIKey	InChI	1.03	XWFQNEQLXCLGOK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(cc(c1O)C(=O)NCCCCc2sc3ccncc3c2)c4ccc(F)cc4
SMILES	CACTVS	3.385	Oc1cc(cc(c1O)C(=O)NCCCCc2sc3ccncc3c2)c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCc3cc4cnccc4s3)F
SMILES	OpenEye OEToolkits	2.0.5	c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCc3cc4cnccc4s3)F

222624

數據於2024-07-17公開中

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