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PDB Info pages Status search Chemie search: 5215 results BIRD

J1J

J1J
Name:	N-[(2S)-1-({5-[(diaminomethylidene)amino]pentyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide
Formula:	C25 H30 N6 O4
SMILES:	O=C(NCCCCC/N=C(N)N)C(NC(=O)c2ccc1c(C(O)=CC(=O)N1)c2)Cc3ccccc3
InChi:	InChI=1S/C25H30N6O4/c26-25(27)29-12-6-2-5-11-28-24(35)20(13-16-7-3-1-4-8-16)31-23(34)17-9-10-19-18(14-17)21(32)15-22(33)30-19/h1,3-4,7-10,14-15,20H,2,5-6,11-13H2,(H,28,35)(H,31,34)(H4,26,27,29)(H2,30,32,33)/t20-/m0/s1
Definition date:	2014-11-20
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	N-[(2S)-1-({5-[(diaminomethylidene)amino]pentyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide

E6U

E6U
Name:	N-[(1S)-1-benzyl-2-(3-guanidinopropylamino)-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
Formula:	C23 H26 N6 O4
SMILES:	O=C(NCCCNC(=[N@H])N)C(NC(=O)c2ccc1c(C(O)=CC(=O)N1)c2)Cc3ccccc3
InChi:	InChI=1S/C23H26N6O4/c24-23(25)27-10-4-9-26-22(33)18(11-14-5-2-1-3-6-14)29-21(32)15-7-8-17-16(12-15)19(30)13-20(31)28-17/h1-3,5-8,12-13,18H,4,9-11H2,(H,26,33)(H,29,32)(H4,24,25,27)(H2,28,30,31)/t18-/m0/s1
Definition date:	2014-11-24
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	N-{(2S)-1-[(3-carbamimidamidopropyl)amino]-1-oxo-3-phenylpropan-2-yl}-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide

IBQ

IBQ
Name:	IODO-BEDAQUILINE
Formula:	C32 H31 I N2 O2
SMILES:	Ic1ccc2nc(OC)c(cc2c1)C(c3ccccc3)C(O)(c5c4ccccc4ccc5)CCN(C)C
InChi:	InChI=1S/C32H31IN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1
Definition date:	2014-09-26
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	(1R,2S)-4-(dimethylamino)-1-(6-iodo-2-methoxyquinolin-3-yl)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol

L6Y

L6Y
Name:	2-oxidanyl-6-(phenylcarbonyl)benzo[de]isoquinoline-1,3-dione
Formula:	C19 H11 N O4
SMILES:	ON1C(=O)c2cccc3c(ccc(C1=O)c23)C(=O)c4ccccc4
InChi:	InChI=1S/C19H11NO4/c21-17(11-5-2-1-3-6-11)13-9-10-15-16-12(13)7-4-8-14(16)18(22)20(24)19(15)23/h1-10,24H
Definition date:	2015-09-08
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	2-oxidanyl-6-(phenylcarbonyl)benzo[de]isoquinoline-1,3-dione

579

579
Name:	4-acetyl-3-ethyl-N-[4-fluoro-3-(morpholin-4-ylsulfonyl)phenyl]-5-methyl-1H-pyrrole-2-carboxamide
Formula:	C20 H24 F N3 O5 S
SMILES:	CCc1c(C(C)=O)c(nc1C(Nc2ccc(c(c2)S(N3CCOCC3)(=O)=O)F)=O)C
InChi:	InChI=1S/C20H24FN3O5S/c1-4-15-18(13(3)25)12(2)22-19(15)20(26)23-14-5-6-16(21)17(11-14)30(27,28)24-7-9-29-10-8-24/h5-6,11,22H,4,7-10H2,1-3H3,(H,23,26)
Definition date:	2015-08-06
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	4-acetyl-3-ethyl-N-[4-fluoro-3-(morpholin-4-ylsulfonyl)phenyl]-5-methyl-1H-pyrrole-2-carboxamide

BQR

BQR
Name:	N~2~-[7-(3,4-dimethoxyphenyl)quinoxalin-2-yl]-N-methylglycinamide
Formula:	C19 H20 N4 O3
SMILES:	N(c3nc2cc(c1cc(c(OC)cc1)OC)ccc2nc3)CC(=O)NC
InChi:	InChI=1S/C19H20N4O3/c1-20-19(24)11-22-18-10-21-14-6-4-12(8-15(14)23-18)13-5-7-16(25-2)17(9-13)26-3/h4-10H,11H2,1-3H3,(H,20,24)(H,22,23)
Definition date:	2015-06-19
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	N~2~-[7-(3,4-dimethoxyphenyl)quinoxalin-2-yl]-N-methylglycinamide

IXA

IXA
Name:	N-[(2S)-1-({4-[(diaminomethylidene)amino]butyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide
Formula:	C24 H28 N6 O4
SMILES:	O=C(NCCCC/N=C(N)N)C(NC(=O)c2ccc1c(C(O)=CC(=O)N1)c2)Cc3ccccc3
InChi:	InChI=1S/C24H28N6O4/c25-24(26)28-11-5-4-10-27-23(34)19(12-15-6-2-1-3-7-15)30-22(33)16-8-9-18-17(13-16)20(31)14-21(32)29-18/h1-3,6-9,13-14,19H,4-5,10-12H2,(H,27,34)(H,30,33)(H4,25,26,28)(H2,29,31,32)/t19-/m0/s1
Definition date:	2014-11-24
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	N-[(2S)-1-({4-[(diaminomethylidene)amino]butyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide

Y80

Y80
Name:	4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one
Formula:	C24 H20 N2 O3
SMILES:	O=C1CN(c2c(N1)cccc2)C(=O)C(c3ccccc3)=[C@H]c4ccc(cc4)OC
InChi:	InChI=1S/C24H20N2O3/c1-29-19-13-11-17(12-14-19)15-20(18-7-3-2-4-8-18)24(28)26-16-23(27)25-21-9-5-6-10-22(21)26/h2-15H,16H2,1H3,(H,25,27)/b20-15+
Definition date:	2015-03-10
Last modified:	2016-01-08
Release date:	2016-01-13
Identifier:	4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one

Y81

Y81
Name:	4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one
Formula:	C20 H15 N3 O2
SMILES:	O=C(N1CC(Nc2c1cccc2)=O)c3cncc(c3)c4ccccc4
InChi:	InChI=1S/C20H15N3O2/c24-19-13-23(18-9-5-4-8-17(18)22-19)20(25)16-10-15(11-21-12-16)14-6-2-1-3-7-14/h1-12H,13H2,(H,22,24)
Definition date:	2015-03-10
Last modified:	2016-01-08
Release date:	2016-01-13
Identifier:	4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one

5WS

5WS
Name:	~{N}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)methanesulfonamide
Formula:	C12 H14 N2 O3 S
SMILES:	CN1C(=O)C=C(C)c2ccc(N[S](C)(=O)=O)cc12
InChi:	InChI=1S/C12H14N2O3S/c1-8-6-12(15)14(2)11-7-9(4-5-10(8)11)13-18(3,16)17/h4-7,13H,1-3H3
Definition date:	2015-12-17
Last modified:	2016-01-08
Release date:	2016-01-13
Identifier:	~{N}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)methanesulfonamide

5WT

5WT
Name:	~{N}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)ethanamide
Formula:	C13 H14 N2 O2
SMILES:	CN1C(=O)C=C(C)c2ccc(NC(C)=O)cc12
InChi:	InChI=1S/C13H14N2O2/c1-8-6-13(17)15(3)12-7-10(14-9(2)16)4-5-11(8)12/h4-7H,1-3H3,(H,14,16)
Definition date:	2015-12-17
Last modified:	2016-01-08
Release date:	2016-01-13
Identifier:	~{N}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)ethanamide

4KG

4KG
Name:	2-amino-7-phenyl-3-{[(2R,5S)-5-phenyltetrahydrofuran-2-yl]methyl}quinazolin-4(3H)-one
Formula:	C25 H23 N3 O2
SMILES:	c1c(cccc1)C2OC(CC2)CN3C(N)=Nc4cc(ccc4C3=O)c5ccccc5
InChi:	InChI=1S/C25H23N3O2/c26-25-27-22-15-19(17-7-3-1-4-8-17)11-13-21(22)24(29)28(25)16-20-12-14-23(30-20)18-9-5-2-6-10-18/h1-11,13,15,20,23H,12,14,16H2,(H2,26,27)/t20-,23+/m1/s1
Definition date:	2015-03-28
Last modified:	2016-01-08
Release date:	2016-01-13
Identifier:	2-amino-7-phenyl-3-{[(2R,5S)-5-phenyltetrahydrofuran-2-yl]methyl}quinazolin-4(3H)-one

4O4

4O4
Name:	6-chloro-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxo-2,3-dihydro-1H-pyrrol-3-yl}-N-(2-oxobutyl)naphthalene-2-sulfonamide
Formula:	C25 H28 Cl N3 O6 S
SMILES:	CCC(CN(C1C=CN(C1=O)C(C)C(=O)N2CCOCC2)S(c3cc4c(cc3)cc(Cl)cc4)(=O)=O)=O
InChi:	InChI=1S/C25H28ClN3O6S/c1-3-21(30)16-29(36(33,34)22-7-5-18-14-20(26)6-4-19(18)15-22)23-8-9-28(25(23)32)17(2)24(31)27-10-12-35-13-11-27/h4-9,14-15,17,23H,3,10-13,16H2,1-2H3/t17-,23-/m0/s1
Definition date:	2015-04-24
Last modified:	2016-01-08
Release date:	2016-01-13
Identifier:	6-chloro-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxo-2,3-dihydro-1H-pyrrol-3-yl}-N-(2-oxobutyl)naphthalene-2-sulfonamide

5R9

5R9
Name:	6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline
Formula:	C16 H21 N3
SMILES:	CN1CCCN(CC1)Cc2ccc3ncccc3c2
InChi:	InChI=1S/C16H21N3/c1-18-8-3-9-19(11-10-18)13-14-5-6-16-15(12-14)4-2-7-17-16/h2,4-7,12H,3,8-11,13H2,1H3
Definition date:	2015-11-16
Last modified:	2015-12-31
Release date:	2016-01-05
Identifier:	6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline

X7G

X7G
Name:	1-[(3-methyl-1-{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-1H-pyrazol-4-yl)methyl]azetidin-3-ol
Formula:	C20 H22 N8 O
SMILES:	n1c(nc(cc1)n2nc(c(c2)CN3CC(O)C3)C)Nc5cc4cnn(c4cc5)C
InChi:	InChI=1S/C20H22N8O/c1-13-15(9-27-11-17(29)12-27)10-28(25-13)19-5-6-21-20(24-19)23-16-3-4-18-14(7-16)8-22-26(18)2/h3-8,10,17,29H,9,11-12H2,1-2H3,(H,21,23,24)
Definition date:	2015-01-13
Last modified:	2015-12-24
Release date:	2015-12-29
Identifier:	1-[(3-methyl-1-{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-1H-pyrazol-4-yl)methyl]azetidin-3-ol

3VY

3VY
Name:	(1-methyl-1H-indol-3-yl)acetic acid
Formula:	C11 H11 N O2
SMILES:	O=C(O)Cc2c1ccccc1n(c2)C
InChi:	InChI=1S/C11H11NO2/c1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h2-5,7H,6H2,1H3,(H,13,14)
Definition date:	2014-11-21
Last modified:	2015-12-18
Release date:	2015-12-23
Identifier:	(1-methyl-1H-indol-3-yl)acetic acid

4F1

4F1
Name:	4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid
Formula:	C22 H12 Cl F3 N2 O3
SMILES:	n3(C(=O)c1c(Cl)cccc1C(F)(F)F)c4ccccc4c(c2ccc(cc2)C(O)=O)n3
InChi:	InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31)
Definition date:	2015-03-13
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid

4YK

4YK
Name:	3-methoxy[1]benzothieno[2,3-c]quinolin-6(5H)-one
Formula:	C16 H11 N O2 S
SMILES:	COc4cc3NC(=O)c2sc1ccccc1c2c3cc4
InChi:	InChI=1S/C16H11NO2S/c1-19-9-6-7-10-12(8-9)17-16(18)15-14(10)11-4-2-3-5-13(11)20-15/h2-8H,1H3,(H,17,18)
Definition date:	2015-06-25
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	3-methoxy[1]benzothieno[2,3-c]quinolin-6(5H)-one

50M

50M
Name:	(2R,4S,4aS,5R)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'H)-dione
Formula:	C17 H18 N4 O6
SMILES:	C32C4(Cc1cc(ccc1N2CC(OC3C)C)[N+]([O-])=O)C(NC(=O)N=C4O)=O
InChi:	InChI=1S/C17H18N4O6/c1-8-7-20-12-4-3-11(21(25)26)5-10(12)6-17(13(20)9(2)27-8)14(22)18-16(24)19-15(17)23/h3-5,8-9,13H,6-7H2,1-2H3,(H2,18,19,22,23,24)/t8-,9+,13-/m1/s1
Definition date:	2015-07-08
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	(2R,4S,4aS,5R)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'H)-dione

53L

53L
Name:	(2R,4S,4aS,5S)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'H)-dione
Formula:	C17 H18 N4 O6
SMILES:	C13C(OC(CN1c2ccc(N(=O)=O)cc2CC34C(O)=NC(NC4=O)=O)C)C
InChi:	InChI=1S/C17H18N4O6/c1-8-7-20-12-4-3-11(21(25)26)5-10(12)6-17(13(20)9(2)27-8)14(22)18-16(24)19-15(17)23/h3-5,8-9,13H,6-7H2,1-2H3,(H2,18,19,22,23,24)/t8-,9+,13-/m1/s1
Definition date:	2015-07-22
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	(2R,4S,4aS,5S)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'H)-dione

53M

53M
Name:	(2R,4S,4aS)-4',6'-dihydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidin]-2'-one
Formula:	C17 H18 N4 O6
SMILES:	C21C4(Cc3c(N1CC(OC2C)C)ccc([N+]([O-])=O)c3)C(=NC(=O)N=C4O)O
InChi:	InChI=1S/C17H18N4O6/c1-8-7-20-12-4-3-11(21(25)26)5-10(12)6-17(13(20)9(2)27-8)14(22)18-16(24)19-15(17)23/h3-5,8-9,13H,6-7H2,1-2H3,(H2,18,19,22,23,24)/t8-,9+,13-/m1/s1
Definition date:	2015-07-22
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	(2R,4S,4aS)-4',6'-dihydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidin]-2'-one

54Q

54Q
Name:	(2R,4S,4aS)-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione
Formula:	C17 H18 N4 O6
SMILES:	O=[N+](c1ccc2c(c1)CC4(C3N2CC(C)OC3C)C(=O)NC(NC4=O)=O)[O-]
InChi:	InChI=1S/C17H18N4O6/c1-8-7-20-12-4-3-11(21(25)26)5-10(12)6-17(13(20)9(2)27-8)14(22)18-16(24)19-15(17)23/h3-5,8-9,13H,6-7H2,1-2H3,(H2,18,19,22,23,24)/t8-,9+,13-/m1/s1
Definition date:	2015-07-24
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	(2R,4S,4aS)-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione

4L7

4L7
Name:	7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one
Formula:	C17 H14 Br N3 O2 S
SMILES:	C(=O)(C1C(CNC1)c3cc2N=CNC(=O)c2cc3)c4ccc(Br)s4
InChi:	InChI=1S/C17H14BrN3O2S/c18-15-4-3-14(24-15)16(22)12-7-19-6-11(12)9-1-2-10-13(5-9)20-8-21-17(10)23/h1-5,8,11-12,19H,6-7H2,(H,20,21,23)/t11-,12+/m1/s1
Definition date:	2015-04-08
Last modified:	2015-11-27
Release date:	2015-12-02
Identifier:	7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one

NVX

NVX
Name:	7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
Formula:	C19 H16 Cl N3 O2
SMILES:	Clc1cccc(c1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3
InChi:	InChI=1S/C19H16ClN3O2/c20-13-3-1-2-12(6-13)18(24)16-9-21-8-15(16)11-4-5-14-17(7-11)22-10-23-19(14)25/h1-7,10,15-16,21H,8-9H2,(H,22,23,25)/t15-,16+/m1/s1
Definition date:	2015-04-07
Last modified:	2015-11-27
Release date:	2015-12-02
Identifier:	7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one

UW4

UW4
Name:	5-amino-1-tert-butyl-3-[2-(cyclobutyloxy)quinolin-6-yl]-1H-pyrazole-4-carboxamide
Formula:	C21 H25 N5 O2
SMILES:	O=C(c1c(n(C(C)(C)C)nc1c3ccc2nc(ccc2c3)OC4CCC4)N)N
InChi:	InChI=1S/C21H25N5O2/c1-21(2,3)26-19(22)17(20(23)27)18(25-26)13-7-9-15-12(11-13)8-10-16(24-15)28-14-5-4-6-14/h7-11,14H,4-6,22H2,1-3H3,(H2,23,27)
Definition date:	2015-03-09
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	5-amino-1-tert-butyl-3-[2-(cyclobutyloxy)quinolin-6-yl]-1H-pyrazole-4-carboxamide

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