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Summary Geometry Related PDB entries

CWK

Summary

Name:	3'-chloro-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carbonitrile
Formula:	C19 H18 Cl N O6
Formal charge:	0
Formula weight:	391.802 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3'-chloro-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carbonitrile
OpenEye OEToolkits	1.7.6	4-[3-chloranyl-4-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1ccc(cc1)c3ccc(OC2OC(C(O)C(O)C2O)CO)c(Cl)c3
InChI	InChI	1.03	InChI=1S/C19H18ClNO6/c20-13-7-12(11-3-1-10(8-21)2-4-11)5-6-14(13)26-19-18(25)17(24)16(23)15(9-22)27-19/h1-7,15-19,22-25H,9H2/t15-,16-,17+,18+,19+/m1/s1
InChIKey	InChI	1.03	NJQGFQIHQPLUNX-GFEQUFNTSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H]1O[C@H](Oc2ccc(cc2Cl)c3ccc(cc3)C#N)[C@@H](O)[C@@H](O)[C@@H]1O
SMILES	CACTVS	3.385	OC[CH]1O[CH](Oc2ccc(cc2Cl)c3ccc(cc3)C#N)[CH](O)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1C#N)c2ccc(c(c2)Cl)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1C#N)c2ccc(c(c2)Cl)OC3C(C(C(C(O3)CO)O)O)O

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