Chemie Search results for query - Protein Data Bank Japan

English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

PDB Info pages Status search Chemie search: 35294 results BIRD

8RH

8RH
Name:	BAY 1217389
Formula:	C27 H24 F5 N5 O3
SMILES:	COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(n3n2)c4ccc(c(C)c4)C(=O)NC5CC5)c(F)c1F
InChi:	InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)
Definition date:	2017-02-28
Last modified:	2017-05-26
Release date:	2017-05-31
Identifier:	4-[6-[2,3-bis(fluoranyl)-4-methoxy-phenoxy]-8-[3,3,3-tris(fluoranyl)propylamino]imidazo[1,2-b]pyridazin-3-yl]-~{N}-cyclopropyl-2-methyl-benzamide

KXZ

KXZ
Name:	3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoic acid
Formula:	C19 H21 Cl N2 O3
SMILES:	OC(=O)CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2
InChi:	InChI=1S/C19H21ClN2O3/c20-17-11-14(7-8-16(17)15-5-2-1-3-6-15)13-21-9-4-10-22-18(23)12-19(24)25/h1-3,5-8,11,21H,4,9-10,12-13H2,(H,22,23)(H,24,25)
Definition date:	2016-12-14
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoic acid

YTX

YTX
Name:	2-(3-methoxy-4-oxidanyl-phenyl)ethanoic acid
Formula:	C9 H10 O4
SMILES:	COc1cc(CC(O)=O)ccc1O
InChi:	InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
Definition date:	2016-12-14
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	2-(3-methoxy-4-oxidanyl-phenyl)ethanoic acid

WOT

WOT
Name:	phenylazanium
Formula:	C6 H8 N
SMILES:	[NH3+]c1ccccc1
InChi:	InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2/p+1
Definition date:	2016-12-22
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	phenylazanium

YRA

YRA
Name:	3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propanamide
Formula:	C16 H17 Cl N2 O
SMILES:	NC(=O)CCNCc1ccc(c(Cl)c1)c2ccccc2
InChi:	InChI=1S/C16H17ClN2O/c17-15-10-12(11-19-9-8-16(18)20)6-7-14(15)13-4-2-1-3-5-13/h1-7,10,19H,8-9,11H2,(H2,18,20)
Definition date:	2016-12-14
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propanamide

JMB

JMB
Name:	(3-chloranyl-4-phenyl-phenyl)methyl-propyl-azanium
Formula:	C16 H19 Cl N
SMILES:	CCC[NH2+]Cc1ccc(c(Cl)c1)c2ccccc2
InChi:	InChI=1S/C16H18ClN/c1-2-10-18-12-13-8-9-15(16(17)11-13)14-6-4-3-5-7-14/h3-9,11,18H,2,10,12H2,1H3/p+1
Definition date:	2016-12-08
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	(3-chloranyl-4-phenyl-phenyl)methyl-propyl-azanium

H83

H83
Name:	~{N}'-[(3-chloranyl-4-phenyl-phenyl)methyl]butane-1,4-diamine
Formula:	C17 H21 Cl N2
SMILES:	NCCCCNCc1ccc(c(Cl)c1)c2ccccc2
InChi:	InChI=1S/C17H21ClN2/c18-17-12-14(13-20-11-5-4-10-19)8-9-16(17)15-6-2-1-3-7-15/h1-3,6-9,12,20H,4-5,10-11,13,19H2
Definition date:	2016-12-12
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	~{N}'-[(3-chloranyl-4-phenyl-phenyl)methyl]butane-1,4-diamine

OQC

OQC
Name:	[3-chloranyl-4-(furan-3-yl)phenyl]methanamine
Formula:	C11 H10 Cl N O
SMILES:	NCc1ccc(c(Cl)c1)c2cocc2
InChi:	InChI=1S/C11H10ClNO/c12-11-5-8(6-13)1-2-10(11)9-3-4-14-7-9/h1-5,7H,6,13H2
Definition date:	2016-12-14
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	[3-chloranyl-4-(furan-3-yl)phenyl]methanamine

RKN

RKN
Name:	(3-chloranyl-4-phenyl-phenyl)methyl-methyl-azanium
Formula:	C14 H15 Cl N
SMILES:	C[NH2+]Cc1ccc(c(Cl)c1)c2ccccc2
InChi:	InChI=1S/C14H14ClN/c1-16-10-11-7-8-13(14(15)9-11)12-5-3-2-4-6-12/h2-9,16H,10H2,1H3/p+1
Definition date:	2016-12-16
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	(3-chloranyl-4-phenyl-phenyl)methyl-methyl-azanium

7ZF

7ZF
Name:	N-phenyl-1,3,5-triazine-2,4-diamine
Formula:	C9 H9 N5
SMILES:	Nc1ncnc(Nc2ccccc2)n1
InChi:	InChI=1S/C9H9N5/c10-8-11-6-12-9(14-8)13-7-4-2-1-3-5-7/h1-6H,(H3,10,11,12,13,14)
Definition date:	2017-02-23
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	~{N}2-phenyl-1,3,5-triazine-2,4-diamine

7ZL

7ZL
Name:	5-chloro-N4-phenylpyrimidine-2,4-diamine
Formula:	C10 H9 Cl N4
SMILES:	Nc1ncc(Cl)c(Nc2ccccc2)n1
InChi:	InChI=1S/C10H9ClN4/c11-8-6-13-10(12)15-9(8)14-7-4-2-1-3-5-7/h1-6H,(H3,12,13,14,15)
Definition date:	2017-02-23
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	5-chloranyl-~{N}4-phenyl-pyrimidine-2,4-diamine

7ZO

7ZO
Name:	5-[(5-chloranylpyrimidin-4-yl)amino]-1,3-dihydroindol-2-one
Formula:	C12 H9 Cl N4 O
SMILES:	Clc1cncnc1Nc2ccc3NC(=O)Cc3c2
InChi:	InChI=1S/C12H9ClN4O/c13-9-5-14-6-15-12(9)16-8-1-2-10-7(3-8)4-11(18)17-10/h1-3,5-6H,4H2,(H,17,18)(H,14,15,16)
Definition date:	2017-02-23
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	5-[(5-chloranylpyrimidin-4-yl)amino]-1,3-dihydroindol-2-one

836

836
Name:	N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide
Formula:	C26 H24 F3 N7 O3
SMILES:	Cn1nccc1c2nnc(N3CCC(CC3)N(C)C(=O)c4ccc(cc4C(F)(F)F)[N+]([O-])=O)c5ccccc25
InChi:	InChI=1S/C26H24F3N7O3/c1-33(25(37)20-8-7-17(36(38)39)15-21(20)26(27,28)29)16-10-13-35(14-11-16)24-19-6-4-3-5-18(19)23(31-32-24)22-9-12-30-34(22)2/h3-9,12,15-16H,10-11,13-14H2,1-2H3
Definition date:	2017-03-29
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	~{N}-methyl-~{N}-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide

86L

86L
Name:	(3-chloranyl-4-propan-2-yloxy-phenyl)methanamine
Formula:	C10 H14 Cl N O
SMILES:	CC(C)Oc1ccc(CN)cc1Cl
InChi:	InChI=1S/C10H14ClNO/c1-7(2)13-10-4-3-8(6-12)5-9(10)11/h3-5,7H,6,12H2,1-2H3
Definition date:	2016-12-14
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	(3-chloranyl-4-propan-2-yloxy-phenyl)methanamine

8BV

8BV
Name:	2-[(propan-2-yl)oxy]benzamide
Formula:	C10 H13 N O2
SMILES:	c1ccc(c(c1)OC(C)C)C(=O)N
InChi:	InChI=1S/C10H13NO2/c1-7(2)13-9-6-4-3-5-8(9)10(11)12/h3-7H,1-2H3,(H2,11,12)
Definition date:	2017-01-18
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	2-[(propan-2-yl)oxy]benzamide

8BY

8BY
Name:	5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide
Formula:	C21 H18 N2 O2
SMILES:	c32c(c1ccc(C#N)cc1)cccc2cc(c(c3)OC(C)C)C(=O)N
InChi:	InChI=1S/C21H18N2O2/c1-13(2)25-20-11-18-16(10-19(20)21(23)24)4-3-5-17(18)15-8-6-14(12-22)7-9-15/h3-11,13H,1-2H3,(H2,23,24)
Definition date:	2017-01-18
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide

8CD

8CD
Name:	1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}-7-[(propan-2-yl)oxy]isoquinoline-6-carboxamide
Formula:	C18 H21 N3 O4
SMILES:	NC(c3c(cc1c(ccnc1OCC2NC(CC2)=O)c3)OC(C)C)=O
InChi:	InChI=1S/C18H21N3O4/c1-10(2)25-15-8-13-11(7-14(15)17(19)23)5-6-20-18(13)24-9-12-3-4-16(22)21-12/h5-8,10,12H,3-4,9H2,1-2H3,(H2,19,23)(H,21,22)/t12-/m0/s1
Definition date:	2017-01-18
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}-7-[(propan-2-yl)oxy]isoquinoline-6-carboxamide

8CG

8CG
Name:	1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide
Formula:	C18 H20 F N3 O4
SMILES:	NC(c3cc1c(c(ncc1)OCC2C(C(C(N2)=O)F)CC)cc3OC)=O
InChi:	InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1
Definition date:	2017-01-18
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide

J2P

J2P
Name:	(3-chloranyl-4-phenyl-phenyl)methyl-ethyl-azanium
Formula:	C15 H17 Cl N
SMILES:	CC[NH2+]Cc1ccc(c(Cl)c1)c2ccccc2
InChi:	InChI=1S/C15H16ClN/c1-2-17-11-12-8-9-14(15(16)10-12)13-6-4-3-5-7-13/h3-10,17H,2,11H2,1H3/p+1
Definition date:	2016-12-16
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	(3-chloranyl-4-phenyl-phenyl)methyl-ethyl-azanium

7G6

7G6
Name:	6-cyclopropyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridin-3-yl]phenyl]isoquinolin-1-one
Formula:	C35 H35 F N6 O3
SMILES:	CN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3=O)c4cccc(N5C=Cc6cc(cc(F)c6C5=O)C7CC7)c4CO)nc2
InChi:	InChI=1S/C35H35FN6O3/c1-39-12-14-41(15-13-39)26-8-9-32(37-19-26)38-30-18-25(20-40(2)34(30)44)27-4-3-5-31(28(27)21-43)42-11-10-23-16-24(22-6-7-22)17-29(36)33(23)35(42)45/h3-5,8-11,16-20,22,43H,6-7,12-15,21H2,1-2H3,(H,37,38)
Definition date:	2016-10-19
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	6-cyclopropyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridin-3-yl]phenyl]isoquinolin-1-one

7G7

7G7
Name:	6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridazin-3-yl]pyridin-2-yl]phthalazin-1-one
Formula:	C34 H37 F N8 O3
SMILES:	CN1CCC(CC1)c2ccc(NC3=CC(=NN(C)C3=O)c4ccnc(N5N=Cc6cc(cc(F)c6C5=O)C(C)(C)C)c4CO)nc2
InChi:	InChI=1S/C34H37FN8O3/c1-34(2,3)23-14-22-18-38-43(33(46)30(22)26(35)15-23)31-25(19-44)24(8-11-36-31)27-16-28(32(45)42(5)40-27)39-29-7-6-21(17-37-29)20-9-12-41(4)13-10-20/h6-8,11,14-18,20,44H,9-10,12-13,19H2,1-5H3,(H,37,39)
Definition date:	2016-10-19
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridazin-3-yl]pyridin-2-yl]phthalazin-1-one

7G8

7G8
Name:	4-[4-[[5-fluoranyl-4-[[3-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]phenoxy]-~{N}-methyl-pyridine-2-carboxamide
Formula:	C26 H24 F N7 O3
SMILES:	CCC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(c4)C(=O)NC)cc3)ncc2F)c1
InChi:	InChI=1S/C26H24FN7O3/c1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2/h4-15H,3H2,1-2H3,(H,28,36)(H,31,35)(H2,30,32,33,34)
Definition date:	2016-10-19
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	4-[4-[[5-fluoranyl-4-[[3-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]phenoxy]-~{N}-methyl-pyridine-2-carboxamide

7G9

7G9
Name:	~{N}-[3-[[5-fluoranyl-2-[[4-(2-methoxyethoxy)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propanamide
Formula:	C22 H24 F N5 O3
SMILES:	CCC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1
InChi:	InChI=1S/C22H24FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h4-10,13-14H,3,11-12H2,1-2H3,(H,25,29)(H2,24,26,27,28)
Definition date:	2016-10-19
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	~{N}-[3-[[5-fluoranyl-2-[[4-(2-methoxyethoxy)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propanamide

7GB

7GB
Name:	6-azanyl-9-[(3~{R})-1-[(~{E})-but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
Formula:	C25 H24 N6 O3
SMILES:	CC=CC(=O)N1CC[CH](C1)N2C(=O)N(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
InChi:	InChI=1S/C25H24N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h2-12,16,18H,13-15H2,1H3,(H2,26,27,28)/b6-2+/t18-/m1/s1
Definition date:	2016-10-19
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	6-azanyl-9-[(3~{R})-1-[(~{E})-but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one

7H8

7H8
Name:	1-[[(2~{R},5~{R})-1-[2-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-4-ium-2-yl]methyl]pyrrolidin-2-one
Formula:	C28 H38 N5 O2
SMILES:	C[CH]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[CH](C[NH2+]1)CN5CCCC5=O
InChi:	InChI=1S/C28H37N5O2/c1-20-16-32(23(15-29-20)17-31-11-7-10-25(31)34)18-26(35)33-19-28(2,3)27-24(33)13-22(14-30-27)12-21-8-5-4-6-9-21/h4-6,8-9,13-14,20,23,29H,7,10-12,15-19H2,1-3H3/p+1/t20-,23-/m1/s1
Definition date:	2016-10-25
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	1-[[(2~{R},5~{R})-1-[2-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-4-ium-2-yl]methyl]pyrrolidin-2-one

<927 928 929 930 931 932 933934935 936 937 938 939 940 941 942 >

223166

PDB entries from 2024-07-31

PDB statistics

PDBj update info

Contact PDBj

numon