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Summary Geometry Related PDB entries

9T9

Summary

Name:	3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one
Formula:	C29 H28 F N5 O4 S
Formal charge:	0
Formula weight:	561.627 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one
OpenEye OEToolkits	2.0.6	3-(1,3-benzodioxol-5-ylmethyl)-8-fluoranyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1-(1,3-thiazol-2-yl)-2~{H}-chromeno[2,3-c]pyrrol-9-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(c7c(cc1NCCN2CCN(CC2)C)Oc3c(c(nc3Cc5cc4OCOc4cc5)c6nccs6)C7=O)F
InChI	InChI	1.03	InChI=1S/C29H28FN5O4S/c1-34-7-9-35(10-8-34)6-4-31-18-14-19(30)24-23(15-18)39-28-20(12-17-2-3-21-22(13-17)38-16-37-21)33-26(25(28)27(24)36)29-32-5-11-40-29/h2-3,5,11,13-15,31,33H,4,6-10,12,16H2,1H3
InChIKey	InChI	1.03	PRRCSWFEDVEDKN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CCNc2cc(F)c3C(=O)c4c([nH]c(Cc5ccc6OCOc6c5)c4Oc3c2)c7sccn7)CC1
SMILES	CACTVS	3.385	CN1CCN(CCNc2cc(F)c3C(=O)c4c([nH]c(Cc5ccc6OCOc6c5)c4Oc3c2)c7sccn7)CC1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CN1CCN(CC1)CCNc2cc3c(c(c2)F)C(=O)c4c(c([nH]c4c5nccs5)Cc6ccc7c(c6)OCO7)O3
SMILES	OpenEye OEToolkits	2.0.6	CN1CCN(CC1)CCNc2cc3c(c(c2)F)C(=O)c4c(c([nH]c4c5nccs5)Cc6ccc7c(c6)OCO7)O3

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