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PDB Info pages Status search Chemie search: 39836 results BIRD

RLV

RLV
Name:	4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-N-propylbenzene-1-sulfonamide
Formula:	C14 H20 N2 O3 S
SMILES:	CN2C(CC(c1ccc(S(NCCC)(=O)=O)cc1)C2)=O
InChi:	InChI=1S/C14H20N2O3S/c1-3-8-15-20(18,19)13-6-4-11(5-7-13)12-9-14(17)16(2)10-12/h4-7,12,15H,3,8-10H2,1-2H3/t12-/m0/s1
Definition date:	2020-02-17
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-N-propylbenzene-1-sulfonamide

RLY

RLY
Name:	N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide
Formula:	C23 H30 N2 O5 S
SMILES:	c3(ccc(C1CN(C)C(C1)=O)c(c2cc(c(cc2)OC)OC)c3)S(N(CC)CC)(=O)=O
InChi:	InChI=1S/C23H30N2O5S/c1-6-25(7-2)31(27,28)18-9-10-19(17-13-23(26)24(3)15-17)20(14-18)16-8-11-21(29-4)22(12-16)30-5/h8-12,14,17H,6-7,13,15H2,1-5H3/t17-/m1/s1
Definition date:	2020-02-17
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide

RU3

RU3
Name:	ruthenium(6+) formate azanide tetraamino(formato-kappaO)oxidoruthenate(1-) (1/1/4/1)
Formula:	C2 H18 N8 O5 Ru2
SMILES:	N[Ru](O[Ru](N)(N)(N)(N)OC=O)(N)(N)(N)OC=O
InChi:	InChI=1S/2CH2O2.8H2N.O.2Ru/c2*2-1-3
Definition date:	2019-11-26
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	ruthenium(6+) formate azanide tetraamino(formato-kappaO)oxidoruthenate(1-) (1/1/4/1)

MX8

MX8
Name:	4-hexoxy-~{N}-[(2~{S})-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide
Formula:	C18 H28 N2 O4
SMILES:	CCCCCCOc1ccc(cc1)C(=O)N[CH](C(C)C)C(=O)NO
InChi:	InChI=1S/C18H28N2O4/c1-4-5-6-7-12-24-15-10-8-14(9-11-15)17(21)19-16(13(2)3)18(22)20-23/h8-11,13,16,23H,4-7,12H2,1-3H3,(H,19,21)(H,20,22)/t16-/m0/s1
Definition date:	2019-10-28
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	4-hexoxy-~{N}-[(2~{S})-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide

SHN

SHN
Name:	3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
Formula:	C42 H46 N4 O16
SMILES:	C4(C)(c5cc1nc(c(c1CC(O)=O)CCC(O)=O)cc2C(=C(c(n2)cc3nc(C(C)(C3CCC(=O)O)CC(O)=O)cc(C4CCC(O)=O)n5)CC(O)=O)CCC(=O)O)CC(O)=O
InChi:	InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b25-13-,29-14-,31-15-,32-16-/t23?,24?,41-,42-/m0/s1
Definition date:	2019-06-20
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid

O45

O45
Name:	2-(2-methylprop-2-enoxyamino)-2-oxidanylidene-ethanoic acid
Formula:	C6 H9 N O4
SMILES:	CC(=C)CONC(=O)C(O)=O
InChi:	InChI=1S/C6H9NO4/c1-4(2)3-11-7-5(8)6(9)10/h1,3H2,2H3,(H,7,8)(H,9,10)
Definition date:	2020-01-29
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	2-(2-methylprop-2-enoxyamino)-2-oxidanylidene-ethanoic acid

BKR

BKR
Name:	Deacetyltaxol
Formula:	C45 H49 N O13
SMILES:	O=C(NC(C(O)C(OC3C(C)=C4C(C(C2(C(O)CC1OCC1(OC(=O)C)C2C(C(C3)(C4(C)C)O)OC(c5ccccc5)=O)C)=O)O)=O)c6ccccc6)c7ccccc7
InChi:	InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
Definition date:	2019-02-14
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	(2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(benzenecarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate

BOF

BOF
Name:	(3R)-4-cyclopropyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydroquinoxalin-2(1H)-one
Formula:	C23 H25 N5 O
SMILES:	CN5c3c(cc(c1nnc(n1c2ccc(cc2)C)C)cc3)N(C4CC4)C(C)C5=O
InChi:	InChI=1S/C23H25N5O/c1-14-5-8-19(9-6-14)28-16(3)24-25-22(28)17-7-12-20-21(13-17)27(18-10-11-18)15(2)23(29)26(20)4/h5-9,12-13,15,18H,10-11H2,1-4H3/t15-/m1/s1
Definition date:	2019-02-26
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	(3R)-4-cyclopropyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydroquinoxalin-2(1H)-one

BQ0

BQ0
Name:	(3R)-4-cyclopentyl-6-[1-(2,4-dimethylphenyl)-3-(4-methylpiperazine-1-carbonyl)-1H-1,2,4-triazol-5-yl]-1,3-dimethyl-3,4-dihydroquinoxalin-2(1H)-one
Formula:	C31 H39 N7 O2
SMILES:	CC6N(C1CCCC1)c5cc(c3nc(C(=O)N2CCN(CC2)C)nn3c4c(C)cc(cc4)C)ccc5N(C6=O)C
InChi:	InChI=1S/C31H39N7O2/c1-20-10-12-25(21(2)18-20)38-29(32-28(33-38)31(40)36-16-14-34(4)15-17-36)23-11-13-26-27(19-23)37(24-8-6-7-9-24)22(3)30(39)35(26)5/h10-13,18-19,22,24H,6-9,14-17H2,1-5H3/t22-/m1/s1
Definition date:	2019-02-26
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	(3R)-4-cyclopentyl-6-[1-(2,4-dimethylphenyl)-3-(4-methylpiperazine-1-carbonyl)-1H-1,2,4-triazol-5-yl]-1,3-dimethyl-3,4-dihydroquinoxalin-2(1H)-one

BW6

BW6
Name:	(3~{R})-4-cyclopropyl-1,3-dimethyl-6-(1~{H}-pyrrol-2-yl)-3~{H}-quinoxalin-2-one
Formula:	C17 H19 N3 O
SMILES:	C[CH]1N(C2CC2)c3cc(ccc3N(C)C1=O)c4[nH]ccc4
InChi:	InChI=1S/C17H19N3O/c1-11-17(21)19(2)15-8-5-12(14-4-3-9-18-14)10-16(15)20(11)13-6-7-13/h3-5,8-11,13,18H,6-7H2,1-2H3/t11-/m1/s1
Definition date:	2019-03-14
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	(3~{R})-4-cyclopropyl-1,3-dimethyl-6-(1~{H}-pyrrol-2-yl)-3~{H}-quinoxalin-2-one

C6X

C6X
Name:	3-((1-methyl-2-oxo-1,2,2a1,5a-tetrahydro-6H-pyrido[3',2':6,7]azepino[4,3,2-cd]isoindol-6-yl)methyl)benzamide
Formula:	C23 H18 N4 O2
SMILES:	CN1C(=O)c2cccc3N(Cc4cccc(c4)C(N)=O)c5ncccc5C=C1c23
InChi:	InChI=1S/C23H18N4O2/c1-26-19-12-16-7-4-10-25-22(16)27(13-14-5-2-6-15(11-14)21(24)28)18-9-3-8-17(20(18)19)23(26)29/h2-12H,13H2,1H3,(H2,24,28)
Definition date:	2019-04-12
Last modified:	2020-02-21
Release date:	2020-02-26

C89

C89
Name:	1-methyl-6-(3-(4-methylpiperazine-1-carbonyl)benzyl)-1,2a1,5a,6-tetrahydro-2H-pyrido[3',2':6,7]azepino[4,3,2-cd]isoindol-2-one
Formula:	C28 H27 N5 O2
SMILES:	CN1CCN(CC1)C(=O)c2cccc(CN3c4cccc5C(=O)N(C)C(=Cc6cccnc36)c45)c2
InChi:	InChI=1S/C28H27N5O2/c1-30-12-14-32(15-13-30)27(34)21-7-3-6-19(16-21)18-33-23-10-4-9-22-25(23)24(31(2)28(22)35)17-20-8-5-11-29-26(20)33/h3-11,16-17H,12-15,18H2,1-2H3
Definition date:	2019-04-12
Last modified:	2020-02-21
Release date:	2020-02-26

JBE

JBE
Name:	3-nitropyridin-2-amine
Formula:	C5 H5 N3 O2
SMILES:	Nc1ncccc1[N+]([O-])=O
InChi:	InChI=1S/C5H5N3O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H,(H2,6,7)
Definition date:	2019-02-13
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	3-nitropyridin-2-amine

JBH

JBH
Name:	3,4-dihydroquinazolin-4-ol
Formula:	C8 H8 N2 O
SMILES:	O[CH]1NC=Nc2ccccc12
InChi:	InChI=1S/C8H8N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5,8,11H,(H,9,10)/t8-/m1/s1
Definition date:	2019-02-13
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	3,4-dihydroquinazolin-4-ol

JBK

JBK
Name:	2-azanyl-3-nitro-phenol
Formula:	C6 H6 N2 O3
SMILES:	Nc1c(O)cccc1[N+]([O-])=O
InChi:	InChI=1S/C6H6N2O3/c7-6-4(8(10)11)2-1-3-5(6)9/h1-3,9H,7H2
Definition date:	2019-02-13
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	2-azanyl-3-nitro-phenol

JBQ

JBQ
Name:	5-fluoranyl-3,4-dihydroquinazolin-4-ol
Formula:	C8 H7 F N2 O
SMILES:	O[CH]1NC=Nc2cccc(F)c12
InChi:	InChI=1S/C8H7FN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4,8,12H,(H,10,11)/t8-/m0/s1
Definition date:	2019-02-13
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	5-fluoranyl-3,4-dihydroquinazolin-4-ol

JBZ

JBZ
Name:	6-methoxy-1,3-benzothiazole-2-carboxylic acid
Formula:	C9 H7 N O3 S
SMILES:	COc1ccc2nc(sc2c1)C(O)=O
InChi:	InChI=1S/C9H7NO3S/c1-13-5-2-3-6-7(4-5)14-8(10-6)9(11)12/h2-4H,1H3,(H,11,12)
Definition date:	2019-02-13
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	6-methoxy-1,3-benzothiazole-2-carboxylic acid

J5N

J5N
Name:	~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-ethynyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
Formula:	C29 H36 F N5 O4 S
SMILES:	CC(C)C[CH](NC(=O)c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[CH](C#C)[CH]5OC[CH](O)[CH]45
InChi:	InChI=1S/C29H36FN5O4S/c1-5-18-15-35(24-22(36)16-39-25(18)24)28(38)21(14-17(2)3)31-27(37)20-8-6-19(7-9-20)23-26(30)40-29(32-23)34-12-10-33(4)11-13-34/h1,6-9,17-18,21-22,24-25,36H,10-16H2,2-4H3,(H,31,37)/t18-,21+,22+,24-,25-/m1/s1
Definition date:	2019-02-01
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-ethynyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

J5T

J5T
Name:	~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{S})-6-chloranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
Formula:	C27 H35 Cl F N5 O4 S
SMILES:	CC(C)C[CH](NC(=O)c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[CH](Cl)[CH]5OC[CH](O)[CH]45
InChi:	InChI=1S/C27H35ClFN5O4S/c1-15(2)12-19(26(37)34-13-18(28)23-22(34)20(35)14-38-23)30-25(36)17-6-4-16(5-7-17)21-24(29)39-27(31-21)33-10-8-32(3)9-11-33/h4-7,15,18-20,22-23,35H,8-14H2,1-3H3,(H,30,36)/t18-,19+,20+,22-,23-/m1/s1
Definition date:	2019-02-01
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{S})-6-chloranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

J6B

J6B
Name:	~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-azanyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-fluoranyl-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
Formula:	C27 H37 F N6 O4 S
SMILES:	CC(C)C[CH](NC(=O)c1ccc(c(F)c1)c2csc(n2)N3CCN(C)CC3)C(=O)N4C[CH](N)[CH]5OC[CH](O)[CH]45
InChi:	InChI=1S/C27H37FN6O4S/c1-15(2)10-20(26(37)34-12-19(29)24-23(34)22(35)13-38-24)30-25(36)16-4-5-17(18(28)11-16)21-14-39-27(31-21)33-8-6-32(3)7-9-33/h4-5,11,14-15,19-20,22-24,35H,6-10,12-13,29H2,1-3H3,(H,30,36)/t19-,20+,22+,23-,24-/m1/s1
Definition date:	2019-02-01
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-azanyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-fluoranyl-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

LCT

LCT
Name:	N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
Formula:	C10 H8 N4 O3 S
SMILES:	O=C(Nc1nnc(s1)c2ccc([N+]([O-])=O)cc2)C
InChi:	InChI=1S/C10H8N4O3S/c1-6(15)11-10-13-12-9(18-10)7-2-4-8(5-3-7)14(16)17/h2-5H,1H3,(H,11,13,15)
Definition date:	2013-07-24
Last modified:	2020-02-14
Release date:	2014-11-05
Identifier:	N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide

1G3

1G3
Name:	(2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-amine
Formula:	C12 H20 N2 O2 S
SMILES:	O=S(=O)(C)CCC(N)Cc1ccc(cc1)CN
InChi:	InChI=1S/C12H20N2O2S/c1-17(15,16)7-6-12(14)8-10-2-4-11(9-13)5-3-10/h2-5,12H,6-9,13-14H2,1H3/t12-/m1/s1
Definition date:	2013-01-22
Last modified:	2020-02-14
Release date:	2013-01-25
Identifier:	(2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-amine

1HF

1HF
Name:	(3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid
Formula:	C16 H10 N4 O6 S2
SMILES:	O=S(=O)(O)c4ccc3c(C(=NN=C1/S/C(C(=O)N1)=Cc2occc2)/C(=O)N3)c4
InChi:	InChI=1S/C16H10N4O6S2/c21-14-12(6-8-2-1-5-26-8)27-16(18-14)20-19-13-10-7-9(28(23,24)25)3-4-11(10)17-15(13)22/h1-7H,(H,17,19,22)(H,18,20,21)(H,23,24,25)/b12-6-
Definition date:	2013-02-06
Last modified:	2020-02-14
Release date:	2013-02-22
Identifier:	(3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid

E1C

E1C
Name:	2,5-diethyl-1-methyl-4-sulfamoyl-pyrrole-3-carboxylic acid
Formula:	C10 H16 N2 O4 S
SMILES:	CCc1n(C)c(CC)c(c1C(O)=O)[S](N)(=O)=O
InChi:	InChI=1S/C10H16N2O4S/c1-4-6-8(10(13)14)9(17(11,15)16)7(5-2)12(6)3/h4-5H2,1-3H3,(H,13,14)(H2,11,15,16)
Definition date:	2019-10-01
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	2,5-diethyl-1-methyl-4-sulfamoyl-pyrrole-3-carboxylic acid

E7F

E7F
Name:	1-[3-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2,4,6-tris(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one
Formula:	C21 H24 O10
SMILES:	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c(O)cc(O)c(C(=O)CCc3ccc(O)cc3)c2O
InChi:	InChI=1S/C21H24O10/c22-8-14-17(27)19(29)20(30)21(31-14)16-13(26)7-12(25)15(18(16)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-2,4-5,7,14,17,19-23,25-30H,3,6,8H2/t14-,17-,19+,20-,21+/m1/s1
Definition date:	2019-11-10
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	1-[3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2,4,6-tris(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one

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