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Summary Geometry Related PDB entries

CIQ

Summary

Name:	2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
Formula:	C30 H47 N5 O2
Formal charge:	0
Formula weight:	509.726 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-cyclohexyl-6-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-4-amine
OpenEye OEToolkits	1.7.0	2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c5cc2c(nc(nc2NC1CCN(C(C)C)CC1)C3CCCCC3)cc5OCCCN4CCCC4)C
SMILES_CANONICAL	CACTVS	3.370	COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN4CCCC4)C5CCCCC5
SMILES	CACTVS	3.370	COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN4CCCC4)C5CCCCC5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(C)N1CCC(CC1)Nc2c3cc(c(cc3nc(n2)C4CCCCC4)OCCCN5CCCC5)OC
SMILES	OpenEye OEToolkits	1.7.0	CC(C)N1CCC(CC1)Nc2c3cc(c(cc3nc(n2)C4CCCCC4)OCCCN5CCCC5)OC
InChI	InChI	1.03	InChI=1S/C30H47N5O2/c1-22(2)35-17-12-24(13-18-35)31-30-25-20-27(36-3)28(37-19-9-16-34-14-7-8-15-34)21-26(25)32-29(33-30)23-10-5-4-6-11-23/h20-24H,4-19H2,1-3H3,(H,31,32,33)
InChIKey	InChI	1.03	QOECJCJVIMVJGX-UHFFFAOYSA-N

218196

PDB entries from 2024-04-10

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