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Summary Geometry Related PDB entries

7AJ

Summary

Name:	4-chloro-2-{5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-3-yl}-1H-pyrrolo[2,3-b]pyridine
Formula:	C24 H28 Cl N5 O2
Formal charge:	0
Formula weight:	453.964 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-chloro-2-{5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-3-yl}-1H-pyrrolo[2,3-b]pyridine
OpenEye OEToolkits	2.0.6	4-chloranyl-2-[5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]-1~{H}-pyrrolo[2,3-b]pyridine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1N(CCN(C1)C)CCn2cc(c3c2cc(c(c3)OC)OC)c5cc4c(nccc4Cl)n5
InChI	InChI	1.03	InChI=1S/C24H28ClN5O2/c1-28-6-8-29(9-7-28)10-11-30-15-18(16-13-22(31-2)23(32-3)14-21(16)30)20-12-17-19(25)4-5-26-24(17)27-20/h4-5,12-15H,6-11H2,1-3H3,(H,26,27)
InChIKey	InChI	1.03	XVPNLCRXVSZQCC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2n(CCN3CCN(C)CC3)cc(c4[nH]c5nccc(Cl)c5c4)c2cc1OC
SMILES	CACTVS	3.385	COc1cc2n(CCN3CCN(C)CC3)cc(c4[nH]c5nccc(Cl)c5c4)c2cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CN1CCN(CC1)CCn2cc(c3c2cc(c(c3)OC)OC)c4cc5c(ccnc5[nH]4)Cl
SMILES	OpenEye OEToolkits	2.0.6	CN1CCN(CC1)CCn2cc(c3c2cc(c(c3)OC)OC)c4cc5c(ccnc5[nH]4)Cl

222415

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