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Summary Geometry Related PDB entries

KJR

Summary

Name:	N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]acetamide
Formula:	C28 H24 N4 O3
Formal charge:	0
Formula weight:	464.515 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]acetamide
OpenEye OEToolkits	1.7.6	N-[3-[4-[[(1S)-2-oxidanyl-1-phenyl-ethyl]amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc5cccc(c1c3c(ncnc3oc1c2ccccc2)NC(c4ccccc4)CO)c5)C
InChI	InChI	1.03	InChI=1S/C28H24N4O3/c1-18(34)31-22-14-8-13-21(15-22)24-25-27(32-23(16-33)19-9-4-2-5-10-19)29-17-30-28(25)35-26(24)20-11-6-3-7-12-20/h2-15,17,23,33H,16H2,1H3,(H,31,34)(H,29,30,32)/t23-/m1/s1
InChIKey	InChI	1.03	QTVUEQZXBRDKNW-HSZRJFAPSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[C@H](CO)c4ccccc4)c23)c5ccccc5
SMILES	CACTVS	3.370	CC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[CH](CO)c4ccccc4)c23)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)N[C@H](CO)c5ccccc5
SMILES	OpenEye OEToolkits	1.7.6	CC(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)NC(CO)c5ccccc5

223532

數據於2024-08-07公開中

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