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XZN

Summary

Name:	4-[(3,5-DICHLORO-4-METHOXYPHENYL)AMINO]-6-METHOXY-7-[3-(4-METHYLPIPERAZIN-1-YL)PROPOXY]QUINOLINE-3-CARBONITRILE
Synonyms:	BOSUTINIB ISOFORM 1
Formula:	C26 H29 Cl2 N5 O3
Formal charge:	0
Formula weight:	530.446 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(3,5-dichloro-4-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
OpenEye OEToolkits	1.9.2	4-[[3,5-bis(chloranyl)-4-methoxy-phenyl]amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(cc(Cl)c1OC)Nc4c(C#N)cnc3cc(OCCCN2CCN(CC2)C)c(OC)cc34
InChI	InChI	1.03	InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-24-14-22-19(13-23(24)34-2)25(17(15-29)16-30-22)31-18-11-20(27)26(35-3)21(28)12-18/h11-14,16H,4-10H2,1-3H3,(H,30,31)
InChIKey	InChI	1.03	YCLIWTLPTXAGPQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2c(cc1OCCCN3CCN(C)CC3)ncc(C#N)c2Nc4cc(Cl)c(OC)c(Cl)c4
SMILES	CACTVS	3.385	COc1cc2c(cc1OCCCN3CCN(C)CC3)ncc(C#N)c2Nc4cc(Cl)c(OC)c(Cl)c4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(c(c4)Cl)OC)Cl
SMILES	OpenEye OEToolkits	1.9.2	CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(c(c4)Cl)OC)Cl

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