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Summary Geometry Related PDB entries

741

Summary

Name:	4-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanyl-phenyl]amino]-7-[3-(2-hydroxyethyl-methyl-amino)propoxy]-6-methoxy-quinoline-3-carbonitrile
Formula:	C27 H29 Cl N6 O3 S
Formal charge:	0
Formula weight:	553.076 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-({3-chloro-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}amino)-7-{3-[(2-hydroxyethyl)(methyl)amino]propoxy}-6-methoxyquinoline-3-carbonitrile
OpenEye OEToolkits	1.5.0	4-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanyl-phenyl]amino]-7-[3-(2-hydroxyethyl-methyl-amino)propoxy]-6-methoxy-quinoline-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc2cnc1c(cc(OC)c(OCCCN(CCO)C)c1)c2Nc4cc(Cl)c(Sc3nccn3C)cc4
SMILES_CANONICAL	CACTVS	3.341	COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(cnc2cc1OCCCN(C)CCO)C#N
SMILES	CACTVS	3.341	COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(cnc2cc1OCCCN(C)CCO)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cn1ccnc1Sc2ccc(cc2Cl)Nc3c4cc(c(cc4ncc3C#N)OCCC[N@@](C)CCO)OC
SMILES	OpenEye OEToolkits	1.5.0	Cn1ccnc1Sc2ccc(cc2Cl)Nc3c4cc(c(cc4ncc3C#N)OCCCN(C)CCO)OC
InChI	InChI	1.03	InChI=1S/C27H29ClN6O3S/c1-33(10-11-35)8-4-12-37-24-15-22-20(14-23(24)36-3)26(18(16-29)17-31-22)32-19-5-6-25(21(28)13-19)38-27-30-7-9-34(27)2/h5-7,9,13-15,17,35H,4,8,10-12H2,1-3H3,(H,31,32)
InChIKey	InChI	1.03	QEMHSTOIAUCOQF-UHFFFAOYSA-N

219140

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