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Summary Geometry Related PDB entries

AKI

Summary

Name:	1-(4-{2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
Formula:	C33 H27 N5 O2
Formal charge:	0
Formula weight:	525.6 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(4-{2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
OpenEye OEToolkits	1.7.0	1-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-phenyl-urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ccccc1)Nc2ccc(cc2)CCNc3ncnc4oc(c(c34)c5ccccc5)c6ccccc6
SMILES_CANONICAL	CACTVS	3.370	O=C(Nc1ccccc1)Nc2ccc(CCNc3ncnc4oc(c5ccccc5)c(c6ccccc6)c34)cc2
SMILES	CACTVS	3.370	O=C(Nc1ccccc1)Nc2ccc(CCNc3ncnc4oc(c5ccccc5)c(c6ccccc6)c34)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCc5ccc(cc5)NC(=O)Nc6ccccc6
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCc5ccc(cc5)NC(=O)Nc6ccccc6
InChI	InChI	1.03	InChI=1S/C33H27N5O2/c39-33(37-26-14-8-3-9-15-26)38-27-18-16-23(17-19-27)20-21-34-31-29-28(24-10-4-1-5-11-24)30(25-12-6-2-7-13-25)40-32(29)36-22-35-31/h1-19,22H,20-21H2,(H,34,35,36)(H2,37,38,39)
InChIKey	InChI	1.03	SPKHBKVYERIGTO-UHFFFAOYSA-N

219140

PDB entries from 2024-05-01

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